N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

C22H28N2O4S — CID 92699924

IUPACN-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCOCCCNC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-8-10-19(11-9-17)29(26,27)24-14-12-18-6-3-4-7-20(18)21(24)16-22(25)23-13-5-15-28-2/h3-4,6-11,21H,5,12-16H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyMMZQIXUNRFDTPR-OAQYLSRUSA-N
MW416.54 g/mol
LogP2.83
Rot. Bonds8

About N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 92699924) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
PubChem CID92699924
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCOCCCNC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-8-10-19(11-9-17)29(26,27)24-14-12-18-6-3-4-7-20(18)21(24)16-22(25)23-13-5-15-28-2/h3-4,6-11,21H,5,12-16H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyMMZQIXUNRFDTPR-OAQYLSRUSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076290
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53070958
N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076182
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012638
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 53012720
N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700548
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 92699924) is N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is COCCCNC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The InChIKey is MMZQIXUNRFDTPR-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-8-10-19(11-9-17)29(26,27)24-14-12-18-6-3-4-7-20(18)21(24)16-22(25)23-13-5-15-28-2/h3-4,6-11,21H,5,12-16H2,1-2H3,(H,23,25)/t21-/m1/s1.
What are the key properties of N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 416.54 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 92699924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).